1.0 2010-04-08 22:12:51 UTC 2025-11-19 01:52:13 UTC FDB017123 Catechin 3',7-diglucoside Isolated from commercial rhubarb Rheum subspecies Catechin 3',7-diglucoside is found in green vegetables. Catechin 3',7-diglucoside Catechin 7,3'-di-O-beta-D-glucopyranoside C27H34O16 614.5493 614.18468504 2-{[3,5-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{[3,5-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 105330-53-8 OCC1OC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2 QTRNMQGMJVCPJM-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Catechins Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Chromane Ether Flavan Flavan-3-ol Flavonoid-7-o-glycoside Glycosyl compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol logp -1.43 ALOGPS logs -2.07 ALOGPS solubility 5.20e+00 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 9.33 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-{[3,5-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 614.5493 ChemAxon mono_mass 614.18468504 ChemAxon smiles OCC1OC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C27H34O16 ChemAxon inchi InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2 ChemAxon inchikey QTRNMQGMJVCPJM-UHFFFAOYSA-N ChemAxon polar_surface_area 268.68 ChemAxon refractivity 138.29 ChemAxon polarizability 59.35 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 23922 Specdb::NmrOneD 23923 Specdb::NmrOneD 23924 Specdb::NmrOneD 23925 Specdb::NmrOneD 23926 Specdb::NmrOneD 23927 Specdb::NmrOneD 23928 Specdb::NmrOneD 23929 Specdb::NmrOneD 23930 Specdb::NmrOneD 23931 Specdb::NmrOneD 23932 Specdb::NmrOneD 23933 Specdb::NmrOneD 23934 Specdb::NmrOneD 23935 Specdb::NmrOneD 23936 Specdb::NmrOneD 23937 Specdb::NmrOneD 23938 Specdb::NmrOneD 23939 Specdb::NmrOneD 23940 Specdb::NmrOneD 23941 Specdb::MsMs 46734 Specdb::MsMs 46735 Specdb::MsMs 46736 Specdb::MsMs 176109 Specdb::MsMs 176110 Specdb::MsMs 176111 Specdb::MsMs 2264593 Specdb::MsMs 2264594 Specdb::MsMs 2264595 Specdb::MsMs 3073623 Specdb::MsMs 3073624 Specdb::MsMs 3073625 Specdb::CMs 16697 Specdb::CMs 45609 Specdb::CMs 531319 Specdb::CMs 531320 Specdb::CMs 531321 Specdb::CMs 531322 Specdb::CMs 531323 Specdb::CMs 531324 Specdb::CMs 531325 Specdb::CMs 531326 Specdb::CMs 531327 Specdb::CMs 531328 Specdb::CMs 531329 Specdb::CMs 531330 Specdb::CMs 531331 Specdb::CMs 531332 Specdb::CMs 531333 Specdb::CMs 531334 Specdb::CMs 531335 Specdb::CMs 531336 Specdb::CMs 531337 Specdb::CMs 531338 Specdb::CMs 531339 Specdb::CMs 531340 Specdb::CMs 531341 HMDB37952 #<Reference:0x000055ce33415468> Green vegetables Unknown generic